CID 53428670

O4i2

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂S

SMILES

CCOC(=O)C1=CSC(=N1)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H11ClN2O2S/c1-2-17-11(16)10-7-18-12(15-10)14-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15)

InChIKey

ULUBAPWNHROTEU-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chloroanilino)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 30
Patents: 282.02298 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.03026	160.9
[M+Na]+	305.01220	173.4
[M+NH4]+	300.05680	169.2
[M+K]+	320.98614	166.2
[M-H]-	281.01570	164.3
[M+Na-2H]-	302.99765	167.8
[M]+	282.02243	164.3
[M]-	282.02353	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe